3-(Methylthio)propionaldehyd
METHIONAL · MMP · 3-(METHYLTHIO)PROPANAL · 3-Methyl propionaldehyde · 4-THIAPENTANAL · 3-(Methylsulfanyl)propanal · C4H8SO · FEMA 2747

Identifikatoren & physikalische Daten
| CAS No. | 3268-49-3 |
|---|---|
| Summenformel | C4H8OS |
| Durchschnittliche Molmasse | 104,17 g/mol |
| Monoisotopische Masse | 104,02958588 g/mol |
| SMILES | CSCCC=O |
| InChIKey | CLUWOWRTHNNBBU-UHFFFAOYSA-N |
| PubChem CID | 18635 |
| ChEMBL | CHEMBL333298 |
| ChEBI | CHEBI:49017 |
| EC No. | 221-882-5 |
| DTXSID | DTXSID9027528 |
| Lokaler Name | 3-(Methylthio)propionaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 36,5 |
| Stoffklassen | Other Classes -> AldehydesFlammable agents - 2nd degree |
| Duftstoffe | Fragrance Ingredient (3-(Methylthio)propionaldehyde) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | -0.16 |
| Geruch | Powerful, onion, meat-like odorCooked potatoExtremely foul and persistent odor |
| Geschmack | Pleasant, warm, meat and soup-like flavor at low levels |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | Relative density (water = 1): 1.031.037-1.0521.043 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Color/Form | Colorless to pale yellow liquidColorless to amber liquid |
| Löslichkeit | In water, 16.3% vol at 25 °C, pH 7Solubility in water, g/100ml at 37.8 °C: 17.5insoluble in watersoluble in alcohol, propylene glycol and oil1 ml in 1 ml 95% alcohol (in ethanol)<=75g/lIt is readily soluble in alcohol solvents such as ethanol, propylene and glycol oil. It is insoluble in water. |
| Flammpunkt | 142 °F (NFPA, 2010)142 °F (61 °C) (closed cup)58-63 °C |
| Siedepunkt | BP: 62 °C at 11 mm Hg165 °C165-166 °C165-166 °C(lit.) |
| Schmelzpunkt | -68°C |
| Dampfdichte | >1 (vs air) |
| Dampfdruck | 760 mm Hg ( 165 °C) |
| FEMA | 2747 | 3-(METHYLTHIO)PROPIONALDEHYDE |
| Brechungsindex | n20/D 1.483(lit.) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | liquid |
| Geruch | at 0.10 % in propylene glycol. musty potato tomato earthy vegetable creamy |
| Geruchsart | vegetable |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1.3-26.1%(V) |
| JECFA Number | 466 |
| BRN | 1739289 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 |
| InChIKey | CLUWOWRTHNNBBU-UHFFFAOYSA-N |
| SMILES | CSCCC=O |
| LogP (Verteilungskoeffizient) | 0.34 at 20℃ |
| CAS Datenbank | 3268-49-3(CAS DataBase Reference) |
| NIST chemische Informationen | Propanal, 3-(methylthio)-(3268-49-3) |
| EPA chemische Informationen | 3-(Methylthio)propanal (3268-49-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1661) of reports.DangerH226 (14%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1661 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Propanal, 3-(methylthio)-Regulation (EC) No 1831/2003 (amended)Propanal, 3-(methylthio)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanal, 3-(methylthio)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 28-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/137203-(Methylthio)-propionaldehyde: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:· Combustible material: may burn but does not ignite readily.Combustible. Above 58 °C explosive vapour/air mixtures may be formed. |
| Gesundheitsgefahren | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin. |
| Gefahrenübersicht | Causes skin irritation and permanent injury to eyes in studies of rabbitsShows skin sensitizing potential in guinea pig maximization testsMild hemolytic effects (reduced red blood cell counts and hemoglobin levels, increased blood bilirubin levels, and signs of increased hematopoiesis in the spleen) observed in 28-day oral study of rats |
Anwendungen & Verwendung
Occurrence
Reported found in potato, potato chips, asparagus, tomato, tomato paste, wheat and rye bread, many cheeses, boiled egg, meats, hop oil, beer, malt whiskey, cocoa, coffee, roasted filberts and peanuts, popcorn, baked potato, cooked chicken, oatmeal, passion fruit, beans, mushroom, macadamia nut, tamarind, parsnip root, jackfruit, pumpkin, sweet corn, dried bonito, krill, shrimps, crayfish and scallops
Verwenden
3-(Methylthio)propionaldehyde, is used as food flavour ,for making Baked food, spices, soft drinks, candy. It is also used as an intermediate. It has wide applications in organic synthesis as solvents as well as reagents. They are used in the synthesis of specific compound classes include agricultural chemical, property-enhancing additives, pharmacological drugs, chemical resistant polymers, detergents, and rubber antioxidants. Some examples of aliphatic and aromatic thioethers found in flavouring agents
Herstellung & Synthese
synthetische
By transamination and decarboxylation of various amino acids; by oxidation of the alcohol